MDAnalysis / MDAKitsLinks
The MDAnalysis Toolkits Registry
☆19Updated this week
Alternatives and similar repositories for MDAKits
Users that are interested in MDAKits are comparing it to the libraries listed below
Sorting:
- Package for consistent reporting of relative free energy results☆40Updated 2 weeks ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated last week
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Advanced toolkit for binding free energy calculations☆33Updated 3 months ago
- Robust Equilibration Detection☆26Updated 3 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆40Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last month
- Standalone charge assignment from Espaloma framework.☆45Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- Physical validation of molecular simulations☆57Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆56Updated 2 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated last week
- Useful Collective Variables for OpenMM☆17Updated last year
- ☆11Updated 10 months ago
- User Guide for MDAnalysis☆29Updated last week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆65Updated 5 months ago
- Endstate corrections from MM to QML potential☆14Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆33Updated 2 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- ☆44Updated 3 years ago
- ☆30Updated last week
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆56Updated 2 weeks ago